GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/water CONF113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498186
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H13BF3O6
Calculation type: Geometry optimization Minimum
Method(s): B3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -784.017102617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4278 4.0393 -2.9552 5.0232

Quadrupole moment

XX YY ZZ XY XZ YZ
-3.3286 -51.8512 -47.5192 -21.5594 -18.3193 -3.5392

JOB |

Energies

Energy Value Units
SCF Done: -784.017102617 Eh
Zero-point correction 0.172537 Eh
Thermal correction to Energy 0.190912 Eh
Thermal correction to Enthalpy 0.191856 Eh
Thermal correction to Gibbs Free Energy 0.124493 Eh
Sum of electronic and zero-point Energies -783.844565 Eh
Sum of electronic and thermal Energies -783.826191 Eh
Sum of electronic and thermal Enthalpies -783.825247 Eh
Sum of electronic and thermal Free Energies -783.892610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4278 4.0393 -2.9552 5.0232

Quadrupole moment

XX YY ZZ XY XZ YZ
-3.3286 -51.8512 -47.5192 -21.5594 -18.3193 -3.5392

JOB |

Energies

Energy Value Units
SCF Done: -784.017102617 Eh

Energy Value Units
HF -784.0171026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4278 4.0393 -2.9552 5.0232

Quadrupole moment

XX YY ZZ XY XZ YZ
-3.3286 -51.8512 -47.5192 -21.5594 -18.3193 -3.5392

JOB |

Energies

Energy Value Units
SCF Done: -784.017102617 Eh

Energy Value Units
HF -784.0171026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4278 4.0393 -2.9552 5.0232

Quadrupole moment

XX YY ZZ XY XZ YZ
-3.3286 -51.8512 -47.5192 -21.5594 -18.3193 -3.5392

JOB |

Energies

Energy Value Units
SCF Done: -784.055891625 Eh

Energy Value Units
HF -784.0558916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4059 4.0302 -2.8817 4.9710

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.3355 -51.1342 -47.3418 -20.6779 -17.4999 -3.3938

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